ChemSpider 2D Image | 1',3'-Dimethyl-1-phenyl-1H,1'H-3,4'-bipyrazole-4-carboxylic acid | C15H14N4O2

1',3'-Dimethyl-1-phenyl-1H,1'H-3,4'-bipyrazole-4-carboxylic acid

  • Molecular FormulaC15H14N4O2
  • Average mass282.297 Da
  • Monoisotopic mass282.111664 Da
  • ChemSpider ID12556712

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

[3,4'-Bi-1H-pyrazole]-4-carboxylic acid, 1',3'-dimethyl-1-phenyl- [ACD/Index Name]
1',3'-dimethyl-1-phenyl-1H,1'H-[3,4'-bipyrazole]-4-carboxylic acid
1',3'-Dimethyl-1-phenyl-1H,1'H-3,4'-bipyrazol-4-carbonsäure [German] [ACD/IUPAC Name]
1',3'-Dimethyl-1-phenyl-1H,1'H-3,4'-bipyrazole-4-carboxylic acid [ACD/IUPAC Name]
956961-09-4 [RN]
Acide 1',3'-diméthyl-1-phényl-1H,1'H-3,4'-bipyrazole-4-carboxylique [French] [ACD/IUPAC Name]
MFCD08558231 [MDL number]
1',3'-Dimethyl-1-phenyl-1H,1'H-[3,4']bipyrazolyl-4-carboxylic acid
3-(1,3-dimethyl-1H-pyrazol-4-yl)-1-phenyl-1H-pyrazole-4-carboxylic acid
3-(1,3-dimethylpyrazol-4-yl)-1-phenylpyrazole-4-carboxylic acid
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    Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

    Density: 1.3±0.1 g/cm3
    Boiling Point: 469.3±45.0 °C at 760 mmHg
    Vapour Pressure: 0.0±1.2 mmHg at 25°C
    Enthalpy of Vaporization: 77.1±3.0 kJ/mol
    Flash Point: 237.6±28.7 °C
    Index of Refraction: 1.670
    Molar Refractivity: 79.4±0.5 cm3
    #H bond acceptors: 6
    #H bond donors: 1
    #Freely Rotating Bonds: 3
    #Rule of 5 Violations: 0
    ACD/LogP: 2.32
    ACD/LogD (pH 5.5): 0.78
    ACD/BCF (pH 5.5): 1.00
    ACD/KOC (pH 5.5): 8.61
    ACD/LogD (pH 7.4): -0.39
    ACD/BCF (pH 7.4): 1.00
    ACD/KOC (pH 7.4): 1.00
    Polar Surface Area: 73 Å2
    Polarizability: 31.5±0.5 10-24cm3
    Surface Tension: 53.0±7.0 dyne/cm
    Molar Volume: 212.4±7.0 cm3

    Predicted data is generated using the US Environmental Protection Agency�s EPISuite™ 

                            
 Log Octanol-Water Partition Coef (SRC):
    Log Kow (KOWWIN v1.67 estimate) =  2.63

 Boiling Pt, Melting Pt, Vapor Pressure Estimations (MPBPWIN v1.42):
    Boiling Pt (deg C):  473.84  (Adapted Stein & Brown method)
    Melting Pt (deg C):  200.38  (Mean or Weighted MP)
    VP(mm Hg,25 deg C):  1.76E-009  (Modified Grain method)
    Subcooled liquid VP: 1.25E-007 mm Hg (25 deg C, Mod-Grain method)

 Water Solubility Estimate from Log Kow (WSKOW v1.41):
    Water Solubility at 25 deg C (mg/L):  88.52
       log Kow used: 2.63 (estimated)
       no-melting pt equation used

 Water Sol Estimate from Fragments:
    Wat Sol (v1.01 est) =  147.69 mg/L

 ECOSAR Class Program (ECOSAR v0.99h):
    Class(es) found:
       Neutral Organics-acid

 Henrys Law Constant (25 deg C) [HENRYWIN v3.10]:
   Bond Method :   3.35E-016  atm-m3/mole
   Group Method:   Incomplete
 Henrys LC [VP/WSol estimate using EPI values]:  7.385E-012 atm-m3/mole

 Log Octanol-Air Partition Coefficient (25 deg C) [KOAWIN v1.10]:
  Log Kow used:  2.63  (KowWin est)
  Log Kaw used:  -13.863  (HenryWin est)
      Log Koa (KOAWIN v1.10 estimate):  16.493
      Log Koa (experimental database):  None

 Probability of Rapid Biodegradation (BIOWIN v4.10):
   Biowin1 (Linear Model)         :   0.9728
   Biowin2 (Non-Linear Model)     :   0.9781
 Expert Survey Biodegradation Results:
   Biowin3 (Ultimate Survey Model):   2.6103  (weeks-months)
   Biowin4 (Primary Survey Model) :   3.3846  (days-weeks  )
 MITI Biodegradation Probability:
   Biowin5 (MITI Linear Model)    :   0.3487
   Biowin6 (MITI Non-Linear Model):   0.1180
 Anaerobic Biodegradation Probability:
   Biowin7 (Anaerobic Linear Model):  0.2005
 Ready Biodegradability Prediction:   NO

Hydrocarbon Biodegradation (BioHCwin v1.01):
    Structure incompatible with current estimation method!

 Sorption to aerosols (25 Dec C)[AEROWIN v1.00]:
  Vapor pressure (liquid/subcooled):  1.67E-005 Pa (1.25E-007 mm Hg)
  Log Koa (Koawin est  ): 16.493
   Kp (particle/gas partition coef. (m3/ug)):
       Mackay model           :  0.18 
       Octanol/air (Koa) model:  7.64E+003 
   Fraction sorbed to airborne particulates (phi):
       Junge-Pankow model     :  0.867 
       Mackay model           :  0.935 
       Octanol/air (Koa) model:  1 

 Atmospheric Oxidation (25 deg C) [AopWin v1.92]:
   Hydroxyl Radicals Reaction:
      OVERALL OH Rate Constant =  87.8615 E-12 cm3/molecule-sec
      Half-Life =     0.122 Days (12-hr day; 1.5E6 OH/cm3)
      Half-Life =     1.461 Hrs
   Ozone Reaction:
      No Ozone Reaction Estimation
   Fraction sorbed to airborne particulates (phi): 0.901 (Junge,Mackay)
    Note: the sorbed fraction may be resistant to atmospheric oxidation

 Soil Adsorption Coefficient (PCKOCWIN v1.66):
      Koc    :  195.2
      Log Koc:  2.291 

 Aqueous Base/Acid-Catalyzed Hydrolysis (25 deg C) [HYDROWIN v1.67]:
    Rate constants can NOT be estimated for this structure!

 Bioaccumulation Estimates from Log Kow (BCFWIN v2.17):
   Log BCF from regression-based method = 0.500 (BCF = 3.162)
       log Kow used: 2.63 (estimated)

 Volatilization from Water:
    Henry LC:  3.35E-016 atm-m3/mole  (estimated by Bond SAR Method)
    Half-Life from Model River: 2.936E+012  hours   (1.224E+011 days)
    Half-Life from Model Lake : 3.203E+013  hours   (1.335E+012 days)

 Removal In Wastewater Treatment:
    Total removal:               3.52  percent
    Total biodegradation:        0.11  percent
    Total sludge adsorption:     3.42  percent
    Total to Air:                0.00  percent
      (using 10000 hr Bio P,A,S)

 Level III Fugacity Model:
           Mass Amount    Half-Life    Emissions
            (percent)        (hr)       (kg/hr)
   Air       2.82e-008       2.92         1000       
   Water     14.9            900          1000       
   Soil      84.9            1.8e+003     1000       
   Sediment  0.156           8.1e+003     0          
     Persistence Time: 1.69e+003 hr

    Click to predict properties on the Chemicalize site


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